4,5-dimethyl-3-[3-(trifluoromethyl)benzoyl]thiophen-2-amine

• ChemBase ID: 154988
• Molecular Formular: C14H12F3NOS
• Molecular Mass: 299.3113896
• Monoisotopic Mass: 299.05916967
• SMILES: Cc1c(sc(c1C(=O)c1cccc(c1)C(F)(F)F)N)C
• Canonical SMILES: Nc1sc(c(c1C(=O)c1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3
• InChIKey: KKDKAWKYGCUOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-3-[3-(trifluoromethyl)benzoyl]thiophen-2-amine
• IUPAC Traditional name: 4,5-dimethyl-3-[3-(trifluoromethyl)benzoyl]thiophen-2-amine
• Synonyms: (2-Amino-4,5-dimethyl-3-thienyl)-[3-(trifluoromethyl)phenyl]methanone; PD 81,723

Database IDs

• CAS Number: 132861-87-1
• MDL Number: MFCD01321053
• PubChem SID: 162249126
• PubChem CID: 122028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2372413
• LogD (pH = 7.4): 5.2372413
• Log P: 5.2372413
• Molar Refractivity: 73.6708 cm^3
• Polarizability: 26.421888 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ~13 mg/mL; H2O: insoluble
• Apperance: yellow solid

Safety Information

• Storage Condition: protect from light; under inert gas
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H12F3NOS

DETAILS

Sigma Aldrich - P1123

Biochem/physiol Actions
Allosteric enhancer of A1 adenosine receptors